Tasks

Data Ingestion

• Ingestion of existing data on compute canada into new system
• Search based on formula
• Search based on functional group
• Search based on number of ring atoms
• Search based on number of specific atoms

Visuals

• 2D/3D structure display based on information in CML (more expansive than just smiles-based 3D view)
• Restore spectra diagrams

Searching / Navigation

• Implement paging
• Clear search

Next to the 'Search' button, add a new button, that is red, and states 'Clear'.

When you click it, all of the search fields should be cleared.

• Clean-up of labels displayed in search results (ie. Not CML tags)
• Implement selection options for information to be displayed in search results
• Add feature to download files (ex. Gaussian input file, Cartesians, molfile)
• Sliders to search for items with numerical values
• Drop-down menus for search criteria with fixed options (ex. Basis set)

Misc / Future

• Hide retrievium information in raw CML
• Users for retrievium.ca
• User upload of files – staging area
• Input SMILES of reactants and products and get delta H